6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C27H28N6O2S — CID 16860664

IUPAC6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)N2CCCCC2c2cccnc2)c(C)c1
InChIInChI=1S/C27H28N6O2S/c1-17-8-9-22(18(2)12-17)33-25-21(15-29-33)26(35)32-20(16-36-27(32)30-25)13-24(34)31-11-4-3-7-23(31)19-6-5-10-28-14-19/h5-6,8-10,12,14-15,20,23H,3-4,7,11,13,16H2,1-2H3
InChIKeyLNRYJZFPSATQGJ-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.38
Rot. Bonds4

About 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 16860664) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID16860664
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)N2CCCCC2c2cccnc2)c(C)c1
InChIInChI=1S/C27H28N6O2S/c1-17-8-9-22(18(2)12-17)33-25-21(15-29-33)26(35)32-20(16-36-27(32)30-25)13-24(34)31-11-4-3-7-23(31)19-6-5-10-28-14-19/h5-6,8-10,12,14-15,20,23H,3-4,7,11,13,16H2,1-2H3
InChIKeyLNRYJZFPSATQGJ-UHFFFAOYSA-N
XLogP4.38
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859767
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 16860709
6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860660
N-(3,4-dimethylphenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860786
N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859435
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methoxyphenyl)acetamide
CID 16860756
N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860687
N-(2,5-dimethylphenyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859212
2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 42065511
N-(2,3-dichlorophenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859425
N-cyclohexyl-N-methyl-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859077
methyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-4-carboxylate
CID 16859096

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 16860664) is 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)N2CCCCC2c2cccnc2)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is LNRYJZFPSATQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-17-8-9-22(18(2)12-17)33-25-21(15-29-33)26(35)32-20(16-36-27(32)30-25)13-24(34)31-11-4-3-7-23(31)19-6-5-10-28-14-19/h5-6,8-10,12,14-15,20,23H,3-4,7,11,13,16H2,1-2H3.
What are the key properties of 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 500.63 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 16860664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).